N-[3-(3-methylphenyl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 855292
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: C(=O)(C1CN(CCCn2nccc2)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)CCCn1cccn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H30N4O/c1-20-7-2-8-21(17-20)22-9-3-11-24(18-22)27-25(30)23-10-4-13-28(19-23)14-6-16-29-15-5-12-26-29/h2-3,5,7-9,11-12,15,17-18,23H,4,6,10,13-14,16,19H2,1H3,(H,27,30)
• InChIKey: ZTYBMBLYAWHWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-[3-(pyrazol-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[3-(1H-pyrazol-1-yl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9301595
• LogD (pH = 7.4): 2.2492251
• Log P: 4.303677
• 摩尔折射率: 134.5285 cm^3
• 极化性: 47.98394 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7